(1S,5R)-6-(cyclobutylmethyl)-3-(isoquinoline-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 353208
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c4c(ccn3)cccc4)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c26-21-17-8-9-18(25(21)12-15-4-3-5-15)14-24(13-17)22(27)20-19-7-2-1-6-16(19)10-11-23-20/h1-2,6-7,10-11,15,17-18H,3-5,8-9,12-14H2/t17-,18+/m0/s1
• InChIKey: UHKBOEMYKNKEDJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(isoquinoline-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(isoquinoline-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(isoquinolin-1-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4116697
• LogD (pH = 7.4): 2.411708
• Log P: 2.4117086
• 摩尔折射率: 102.9388 cm^3
• 极化性: 40.90097 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3